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- Title
<sup>13</sup>-C-Chemical Shift/Charge Correlations in Unsaturated Systems as Obtained by Semiempirical MO-Methods: A Reinvestigation.
- Authors
Baumann, Harold; Olsen, Henrik
- Abstract
The Spiesecke & Schneider relationship between charge and 13C-chemical shifts has been widely used in recent years. In the present work a set of 20 organic compounds with a total of 50 different chemical shifts has been investigated with respect to the applicability of this relation. Attempted correlation between 13C-shifts and charges indicated that the proportionality constant highly depends on the MO-method used. In order to circumvent these problems paramagnetic shifts were computed using standard techniques. The effect of including a diamagnetic shift correction is discussed.
- Publication
Helvetica Chimica Acta, 1980, Vol 63, Issue 8, p2202
- ISSN
0018-019X
- Publication type
Article
- DOI
10.1002/hlca.19800630810